This paper have studied structural stability and optoelectronic properties of two-dimensional GaN adsorbed by Pt, Al, Ag and Au atoms through using first-principles. The results show that it exhibits completely different results when two-dimensional GaN adsorbs Al atom. For Pt, Ag and Au atoms, the most stable adsorption position is T_N, while the most stable position for Al atom is H. After adsorbing Pt, Ag and Au, an impurity energy level is formed between CBM and VBM. On the other hand, the Fermi energy level Al-adsorbed two-dimensional GaN passes through the CBM, showing n-type conductivity. Due to the difference in electronegativity between the atoms, Pt and Au obtain charges of 0.01|e| and 0.04|e| from two-dimensional GaN, respectively, while the Al atoms and Ag atoms transfer 0.14|e| and 1.16|e| into two-dimensional GaN, respectively. In addition, when two-dimensional GaN is adsorbed by metal atoms, optical properties can be adjusted and it will become more inclined to absorb short-wavelength light. Compared to the other three metal atoms, the Al-adsorbed two-dimensional GaN is more advantageous in the infrared band.

本文利用第一性原理研究了 Pt、Al、Ag 和 Au 原子吸附二维 GaN 的结构稳定性和光电性能。结果表明，当二维GaN吸附Al原子时表现出完全不同的结果。对于 Pt、Ag 和 Au 原子，最稳定的吸附位置是 T _N，而Al原子最稳定的位置是H。吸附Pt、Ag和Au后，在CBM和VBM之间形成杂质能级。另一方面，费米能级铝吸附二维 GaN 穿过 CBM，显示 n 型导电性。由于原子之间的电负性不同，Pt和Au获得0.01|e|的电荷。和 0.04|e| 分别来自二维 GaN，而 Al 原子和 Ag 原子转移 0.14|e| 和 1.16|e| 分别转化为二维 GaN。另外，二维GaN被金属原子吸附后，可以调节光学性质，更倾向于吸收短波长光。与其他三种金属原子相比，吸附Al的二维GaN在红外波段更具优势。